(3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid

Details

• Internal ID: ad0ca212-fc32-472d-a6f6-a63250545e40
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
• SMILES (Canonical): CC(=O)OC1CC(CC(C1O)O)(C(=O)OC(C)(CC(=O)O)CC(=O)OCC=CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O[C@@](C)(CC(=O)O)CC(=O)OC/C=C/C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C31H42O19/c1-14(33)47-19-10-31(44,9-17(35)23(19)39)29(43)50-30(2,11-21(36)37)12-22(38)46-6-4-5-15-7-16(34)27(18(8-15)45-3)49-28-26(42)25(41)24(40)20(13-32)48-28/h4-5,7-8,17,19-20,23-26,28,32,34-35,39-42,44H,6,9-13H2,1-3H3,(H,36,37)/b5-4+/t17-,19-,20-,23-,24-,25+,26-,28+,30+,31+/m1/s1
• InChI Key: APFZZFOFVLPZOR-NRKNPAPVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₉
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.23202911 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -2.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.80%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.62%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.74%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.61%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.20%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.00%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.58%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.28%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.06%	94.97%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.00%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.39%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.75%	94.33%
CHEMBL5028	O14672	ADAM10	81.74%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.39%	95.50%

Plants that contains it

• Wahlenbergia marginata

Cross-Links

• PubChem: 10628649
• LOTUS: LTS0133885
• wikiData: Q104916242